Chebi:189940 (C32H44O15)

Structural Information

Molecular Formula

SMILES

CC1(CCC2C(C13C(O3)C(=O)O)(C(=O)CC(C24COC(=O)CC4O)C(C)(C)O)C)C(C5=COC=C5)OC6C(C(C(C(O6)CO)O)O)O

InChI

InChI=1S/C32H44O15/c1-28(2,42)17-9-18(34)30(4)16(31(17)13-44-20(36)10-19(31)35)5-7-29(3,32(30)25(47-32)26(40)41)24(14-6-8-43-12-14)46-27-23(39)22(38)21(37)15(11-33)45-27/h6,8,12,15-17,19,21-25,27,33,35,37-39,42H,5,7,9-11,13H2,1-4H3,(H,40,41)

InChIKey

ZOJPKDNYMBAQJP-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	669.27528	229.6
[M+Na]+	691.25722	233.1
[M-H]-	667.26072	228.0
[M+NH4]+	686.30182	231.0
[M+K]+	707.23116	228.7
[M+H-H2O]+	651.26526	220.0
[M+HCOO]-	713.26620	233.1
[M+CH3COO]-	727.28185	237.2
[M+Na-2H]-	689.24267	252.3
[M]+	668.26745	234.1
[M]-	668.26855	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.27528

229.6

[M+Na]+

691.25722

233.1

[M-H]-

667.26072

228.0

[M+NH4]+

686.30182

231.0

[M+K]+

707.23116

228.7

[M+H-H2O]+

651.26526

220.0

[M+HCOO]-

713.26620

233.1

[M+CH3COO]-

727.28185

237.2

[M+Na-2H]-

689.24267

252.3

[M]+

668.26745

234.1

[M]-

668.26855

234.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chebi:189940

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe